REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i2a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDREALLQAV KEARELAKPR NFTQSFEFIA TLKEIDMRKP ENRIKTEVVL DATA SEQUENCE PHGRGKEAKI AVIGTGDLAK QAEELGLTVI RKEEIEELGK NKRKLRKIAK DATA SEQUENCE AHDFFIAQAD LMPLIGRYMG VILGPRGKMP KPVPANANIK PLVERLKKTV DATA SEQUENCE VINTRDKPYF QVLVGNEKMT DEQIVDNIEA VLNVVAKKYE KGLYHIKDAY DATA SEQUENCE VKLTMGPAVK VK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 D N 0.236 120.644 120.400 0.013 0.000 2.398 2 D HA 0.233 4.872 4.640 -0.002 0.000 0.247 2 D C 1.176 177.476 176.300 0.000 0.000 1.227 2 D CA 0.138 54.142 54.000 0.007 0.000 0.980 2 D CB 0.955 41.757 40.800 0.004 0.000 1.106 2 D HN 0.227 nan 8.370 nan 0.000 0.493 3 R N 0.192 120.689 120.500 -0.006 0.000 2.081 3 R HA -0.179 4.160 4.340 -0.002 0.000 0.235 3 R C 1.611 177.901 176.300 -0.016 0.000 1.131 3 R CA 1.447 57.537 56.100 -0.016 0.000 0.960 3 R CB -0.076 30.214 30.300 -0.017 0.000 0.856 3 R HN 0.451 nan 8.270 nan 0.000 0.436 4 E N 0.439 120.633 120.200 -0.011 0.000 2.085 4 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 4 E C 1.619 178.214 176.600 -0.008 0.000 0.994 4 E CA 1.838 58.232 56.400 -0.010 0.000 0.801 4 E CB -0.238 29.458 29.700 -0.007 0.000 0.743 4 E HN 0.427 nan 8.360 nan 0.000 0.453 5 A N 0.196 123.014 122.820 -0.004 0.000 1.969 5 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 5 A C 2.312 179.899 177.584 0.005 0.000 1.169 5 A CA 1.279 53.316 52.037 -0.000 0.000 0.635 5 A CB -0.591 18.409 19.000 0.000 0.000 0.810 5 A HN 0.341 nan 8.150 nan 0.000 0.445 6 L N -0.858 120.366 121.223 0.002 0.000 2.072 6 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 6 L C 2.508 179.368 176.870 -0.018 0.000 1.079 6 L CA 0.824 55.665 54.840 0.003 0.000 0.752 6 L CB -0.470 41.575 42.059 -0.022 0.000 0.906 6 L HN 0.358 nan 8.230 nan 0.000 0.436 7 L N -0.712 120.494 121.223 -0.028 0.000 2.083 7 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 7 L C 2.719 179.577 176.870 -0.020 0.000 1.083 7 L CA 0.935 55.752 54.840 -0.039 0.000 0.752 7 L CB -0.377 41.662 42.059 -0.034 0.000 0.899 7 L HN 0.294 nan 8.230 nan 0.000 0.433 8 Q N -0.129 119.668 119.800 -0.006 0.000 2.119 8 Q HA -0.094 4.245 4.340 -0.002 0.000 0.201 8 Q C 2.251 178.264 176.000 0.021 0.000 0.972 8 Q CA 1.844 57.651 55.803 0.006 0.000 0.847 8 Q CB -0.321 28.421 28.738 0.005 0.000 0.903 8 Q HN 0.457 nan 8.270 nan 0.000 0.433 9 A N -0.625 122.211 122.820 0.026 0.000 1.902 9 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 9 A C 2.312 179.942 177.584 0.078 0.000 1.181 9 A CA 1.625 53.695 52.037 0.054 0.000 0.623 9 A CB -0.750 18.291 19.000 0.068 0.000 0.818 9 A HN 0.230 nan 8.150 nan 0.000 0.443 10 V N 0.393 120.328 119.914 0.034 0.000 2.295 10 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 10 V C 2.554 178.698 176.094 0.084 0.000 1.049 10 V CA 2.398 64.698 62.300 0.001 0.000 1.024 10 V CB -0.665 31.039 31.823 -0.198 0.000 0.648 10 V HN 0.722 nan 8.190 nan 0.000 0.447 11 K N 0.143 120.568 120.400 0.042 0.000 2.032 11 K HA -0.282 4.036 4.320 -0.002 0.000 0.209 11 K C 2.225 178.874 176.600 0.082 0.000 1.048 11 K CA 2.261 58.583 56.287 0.058 0.000 0.927 11 K CB -0.188 32.328 32.500 0.027 0.000 0.712 11 K HN 0.561 nan 8.250 nan 0.000 0.441 12 E N -0.322 119.922 120.200 0.074 0.000 2.047 12 E HA -0.175 4.173 4.350 -0.002 0.000 0.191 12 E C 1.848 178.504 176.600 0.092 0.000 0.987 12 E CA 0.992 57.434 56.400 0.070 0.000 0.799 12 E CB -0.138 29.596 29.700 0.057 0.000 0.752 12 E HN 0.458 nan 8.360 nan 0.000 0.449 13 A N 1.396 124.299 122.820 0.139 0.000 1.908 13 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 13 A C 2.126 179.790 177.584 0.133 0.000 1.181 13 A CA 1.972 54.105 52.037 0.161 0.000 0.627 13 A CB -0.615 18.548 19.000 0.271 0.000 0.818 13 A HN 0.241 nan 8.150 nan 0.000 0.445 14 R N 0.232 120.855 120.500 0.206 0.000 2.073 14 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 14 R C 1.912 178.245 176.300 0.055 0.000 1.134 14 R CA 2.095 58.283 56.100 0.146 0.000 0.952 14 R CB -0.460 29.994 30.300 0.257 0.000 0.850 14 R HN 0.645 nan 8.270 nan 0.000 0.433 15 E N 0.312 120.548 120.200 0.059 0.000 2.152 15 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 15 E C 1.939 178.549 176.600 0.015 0.000 0.983 15 E CA 1.084 57.501 56.400 0.029 0.000 0.818 15 E CB -0.031 29.687 29.700 0.031 0.000 0.758 15 E HN 0.396 nan 8.360 nan 0.000 0.467 16 L N 0.787 122.023 121.223 0.022 0.000 2.478 16 L HA 0.072 4.411 4.340 -0.002 0.000 0.223 16 L C 1.055 177.922 176.870 -0.004 0.000 1.140 16 L CA -0.341 54.507 54.840 0.012 0.000 0.842 16 L CB -0.117 41.956 42.059 0.023 0.000 0.953 16 L HN -0.030 nan 8.230 nan 0.000 0.452 17 A N 0.922 123.731 122.820 -0.018 0.000 2.354 17 A HA 0.257 4.576 4.320 -0.002 0.000 0.281 17 A C 0.065 177.616 177.584 -0.055 0.000 1.174 17 A CA -0.365 51.645 52.037 -0.046 0.000 0.828 17 A CB 0.073 19.022 19.000 -0.086 0.000 1.099 17 A HN 0.130 nan 8.150 nan 0.000 0.516 18 K N 3.258 123.630 120.400 -0.047 0.000 2.412 18 K HA 0.202 4.521 4.320 -0.002 0.000 0.281 18 K C -2.386 174.169 176.600 -0.075 0.000 1.027 18 K CA -1.007 55.253 56.287 -0.046 0.000 0.989 18 K CB 0.092 32.575 32.500 -0.029 0.000 0.935 18 K HN 0.451 nan 8.250 nan 0.000 0.475 19 P HA 0.036 nan 4.420 nan 0.000 0.267 19 P C -0.622 176.613 177.300 -0.108 0.000 1.201 19 P CA 0.283 63.322 63.100 -0.101 0.000 0.775 19 P CB 0.653 32.312 31.700 -0.068 0.000 0.854 20 R N 1.294 121.692 120.500 -0.170 0.000 2.817 20 R HA 0.315 4.654 4.340 -0.002 0.000 0.268 20 R C 0.012 176.247 176.300 -0.109 0.000 1.027 20 R CA -0.850 55.168 56.100 -0.136 0.000 0.928 20 R CB 1.112 31.286 30.300 -0.209 0.000 1.228 20 R HN 0.306 nan 8.270 nan 0.000 0.469 21 N N 1.598 120.323 118.700 0.042 0.000 2.542 21 N HA 0.083 4.822 4.740 -0.002 0.000 0.234 21 N C -0.976 174.655 175.510 0.202 0.000 1.257 21 N CA 0.553 53.656 53.050 0.089 0.000 0.883 21 N CB -0.367 38.178 38.487 0.098 0.000 1.197 21 N HN 0.290 nan 8.380 nan 0.000 0.488 22 F N -3.351 116.587 119.950 -0.019 0.000 2.703 22 F HA 0.290 4.815 4.527 -0.003 0.000 0.308 22 F C -0.624 175.160 175.800 -0.026 0.000 1.126 22 F CA -1.171 56.818 58.000 -0.020 0.000 0.959 22 F CB 0.453 39.442 39.000 -0.020 0.000 1.297 22 F HN -0.350 nan 8.300 nan 0.000 0.441 23 T N 3.381 117.974 114.554 0.064 0.000 2.751 23 T HA 0.169 4.518 4.350 -0.002 0.000 0.290 23 T C -0.152 174.513 174.700 -0.059 0.000 0.919 23 T CA -0.043 62.027 62.100 -0.051 0.000 1.136 23 T CB 0.189 69.082 68.868 0.042 0.000 0.875 23 T HN 0.575 nan 8.240 nan 0.000 0.532 24 Q N 1.919 121.522 119.800 -0.328 0.000 2.306 24 Q HA 0.412 4.751 4.340 -0.002 0.000 0.241 24 Q C -0.007 175.910 176.000 -0.138 0.000 0.948 24 Q CA -0.427 55.228 55.803 -0.247 0.000 0.886 24 Q CB 0.927 29.408 28.738 -0.429 0.000 1.227 24 Q HN 0.505 nan 8.270 nan 0.000 0.457 25 S N 0.694 116.367 115.700 -0.045 0.000 2.593 25 S HA 0.500 4.969 4.470 -0.002 0.000 0.297 25 S C -0.909 173.638 174.600 -0.088 0.000 1.112 25 S CA -0.632 57.562 58.200 -0.011 0.000 1.043 25 S CB 0.519 63.776 63.200 0.094 0.000 1.054 25 S HN 0.297 nan 8.310 nan 0.000 0.516 26 F N 2.181 122.183 119.950 0.087 0.000 2.404 26 F HA 0.357 4.884 4.527 0.000 0.000 0.345 26 F C 0.936 176.818 175.800 0.136 0.000 1.110 26 F CA -0.283 57.778 58.000 0.102 0.000 1.130 26 F CB 0.907 39.965 39.000 0.097 0.000 1.129 26 F HN 0.357 nan 8.300 nan 0.000 0.500 27 E N 3.542 123.936 120.200 0.324 0.000 2.199 27 E HA 0.235 4.584 4.350 -0.002 0.000 0.269 27 E C -1.450 175.362 176.600 0.352 0.000 0.899 27 E CA -0.760 55.810 56.400 0.284 0.000 0.772 27 E CB 2.665 32.476 29.700 0.184 0.000 1.155 27 E HN 0.391 nan 8.360 nan 0.000 0.408 28 F N 3.276 123.350 119.950 0.206 0.000 2.427 28 F HA 0.474 5.000 4.527 -0.002 0.000 0.346 28 F C -0.722 175.185 175.800 0.178 0.000 1.120 28 F CA -0.825 57.291 58.000 0.194 0.000 1.033 28 F CB 0.538 39.661 39.000 0.204 0.000 1.126 28 F HN 0.319 nan 8.300 nan 0.000 0.462 29 I N 5.740 126.019 120.570 -0.485 0.000 2.433 29 I HA 0.684 4.853 4.170 -0.002 0.000 0.292 29 I C -0.699 174.989 176.117 -0.715 0.000 1.001 29 I CA -0.891 60.153 61.300 -0.426 0.000 1.119 29 I CB 1.755 39.650 38.000 -0.175 0.000 1.289 29 I HN 0.745 nan 8.210 nan 0.000 0.438 30 A N 3.792 126.131 122.820 -0.802 0.000 2.398 30 A HA 0.758 5.077 4.320 -0.002 0.000 0.301 30 A C -0.283 177.050 177.584 -0.419 0.000 1.041 30 A CA -0.575 51.051 52.037 -0.685 0.000 0.711 30 A CB 1.439 19.934 19.000 -0.842 0.000 1.240 30 A HN 0.697 nan 8.150 nan 0.000 0.420 31 T N 0.447 114.909 114.554 -0.154 0.000 2.928 31 T HA 0.747 5.096 4.350 -0.002 0.000 0.284 31 T C -0.215 174.476 174.700 -0.015 0.000 1.008 31 T CA -0.582 61.504 62.100 -0.024 0.000 1.057 31 T CB 0.741 69.613 68.868 0.006 0.000 1.018 31 T HN 0.464 nan 8.240 nan 0.000 0.493 32 L N 2.021 123.267 121.223 0.039 0.000 2.334 32 L HA 0.627 4.966 4.340 -0.002 0.000 0.276 32 L C 0.180 177.052 176.870 0.004 0.000 1.014 32 L CA -1.166 53.695 54.840 0.035 0.000 0.815 32 L CB 1.860 43.956 42.059 0.063 0.000 1.268 32 L HN 0.802 nan 8.230 nan 0.000 0.428 33 K N 0.640 121.033 120.400 -0.012 0.000 2.259 33 K HA 0.516 4.835 4.320 -0.002 0.000 0.249 33 K C -0.504 176.140 176.600 0.072 0.000 0.942 33 K CA -0.756 55.522 56.287 -0.016 0.000 0.816 33 K CB 1.919 34.361 32.500 -0.097 0.000 1.155 33 K HN 0.582 nan 8.250 nan 0.000 0.428 34 E N 0.855 121.091 120.200 0.061 0.000 2.476 34 E HA -0.168 4.181 4.350 -0.002 0.000 0.251 34 E C -0.857 175.737 176.600 -0.010 0.000 1.130 34 E CA 0.373 56.841 56.400 0.114 0.000 0.736 34 E CB -0.811 29.049 29.700 0.266 0.000 1.298 34 E HN 0.419 nan 8.360 nan 0.000 0.400 35 I N 1.297 121.789 120.570 -0.130 0.000 2.468 35 I HA 0.145 4.314 4.170 -0.002 0.000 0.285 35 I C -0.047 175.999 176.117 -0.118 0.000 1.039 35 I CA -0.744 60.386 61.300 -0.282 0.000 1.074 35 I CB 1.568 39.289 38.000 -0.465 0.000 1.228 35 I HN -0.049 nan 8.210 nan 0.000 0.436 36 D N 6.212 126.565 120.400 -0.079 0.000 2.374 36 D HA 0.130 4.769 4.640 -0.002 0.000 0.240 36 D C 0.840 177.132 176.300 -0.013 0.000 1.229 36 D CA -0.249 53.735 54.000 -0.028 0.000 0.895 36 D CB 0.933 41.726 40.800 -0.012 0.000 1.046 36 D HN 0.262 nan 8.370 nan 0.000 0.498 37 M N 3.098 122.696 119.600 -0.002 0.000 2.686 37 M HA 0.105 4.584 4.480 -0.002 0.000 0.246 37 M C 1.561 177.869 176.300 0.013 0.000 1.096 37 M CA 0.607 55.914 55.300 0.012 0.000 1.076 37 M CB -0.149 32.460 32.600 0.015 0.000 1.504 37 M HN 0.312 nan 8.290 nan 0.000 0.524 38 R N -0.385 120.121 120.500 0.010 0.000 2.193 38 R HA 0.029 4.368 4.340 -0.002 0.000 0.213 38 R C 0.162 176.470 176.300 0.012 0.000 1.055 38 R CA 0.654 56.761 56.100 0.011 0.000 0.995 38 R CB 0.036 30.342 30.300 0.010 0.000 0.893 38 R HN 0.271 nan 8.270 nan 0.000 0.459 39 K N 1.150 121.559 120.400 0.015 0.000 2.285 39 K HA 0.117 4.436 4.320 -0.002 0.000 0.286 39 K C -2.072 174.543 176.600 0.024 0.000 1.072 39 K CA -1.637 54.661 56.287 0.019 0.000 0.913 39 K CB 1.315 33.828 32.500 0.021 0.000 1.067 39 K HN -0.192 nan 8.250 nan 0.000 0.479 40 P HA -0.283 nan 4.420 nan 0.000 0.217 40 P C 0.899 178.214 177.300 0.025 0.000 1.148 40 P CA 1.316 64.427 63.100 0.019 0.000 0.828 40 P CB 0.171 31.878 31.700 0.012 0.000 0.783 41 E N -1.065 119.153 120.200 0.030 0.000 2.204 41 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 41 E C 1.375 178.014 176.600 0.066 0.000 0.990 41 E CA 0.991 57.413 56.400 0.036 0.000 0.821 41 E CB -0.872 28.850 29.700 0.036 0.000 0.750 41 E HN 0.200 nan 8.360 nan 0.000 0.477 42 N N 0.778 119.533 118.700 0.091 0.000 2.446 42 N HA 0.022 4.761 4.740 -0.002 0.000 0.179 42 N C 0.121 175.740 175.510 0.183 0.000 1.054 42 N CA 0.316 53.473 53.050 0.178 0.000 0.905 42 N CB 0.044 38.592 38.487 0.102 0.000 0.973 42 N HN 0.166 nan 8.380 nan 0.000 0.448 43 R N 0.335 120.889 120.500 0.090 0.000 2.641 43 R HA 0.350 4.689 4.340 -0.002 0.000 0.269 43 R C 0.093 176.414 176.300 0.035 0.000 1.074 43 R CA 0.049 56.187 56.100 0.064 0.000 1.133 43 R CB 1.017 31.333 30.300 0.028 0.000 1.029 43 R HN 0.005 nan 8.270 nan 0.000 0.488 44 I N 1.507 122.087 120.570 0.018 0.000 2.433 44 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 44 I C -0.025 176.058 176.117 -0.056 0.000 1.001 44 I CA -0.443 60.829 61.300 -0.046 0.000 1.119 44 I CB 1.683 39.628 38.000 -0.093 0.000 1.289 44 I HN 0.485 nan 8.210 nan 0.000 0.438 45 K N 4.915 125.280 120.400 -0.058 0.000 2.984 45 K HA 0.384 4.703 4.320 -0.002 0.000 0.211 45 K C -1.509 175.066 176.600 -0.040 0.000 1.174 45 K CA -0.149 56.114 56.287 -0.039 0.000 0.978 45 K CB 1.035 33.525 32.500 -0.017 0.000 1.212 45 K HN 0.691 nan 8.250 nan 0.000 0.589 46 T N 1.166 115.684 114.554 -0.061 0.000 2.893 46 T HA 0.286 4.635 4.350 -0.002 0.000 0.293 46 T C -0.779 173.900 174.700 -0.035 0.000 1.027 46 T CA -0.749 61.319 62.100 -0.055 0.000 0.988 46 T CB 1.966 70.781 68.868 -0.087 0.000 1.043 46 T HN 0.315 nan 8.240 nan 0.000 0.461 47 E N 1.196 121.387 120.200 -0.015 0.000 2.343 47 E HA 0.520 4.869 4.350 -0.002 0.000 0.269 47 E C -0.827 175.757 176.600 -0.026 0.000 1.047 47 E CA -0.627 55.775 56.400 0.003 0.000 0.874 47 E CB 1.089 30.778 29.700 -0.018 0.000 1.033 47 E HN 0.260 nan 8.360 nan 0.000 0.409 48 V N 2.763 122.671 119.914 -0.010 0.000 2.577 48 V HA 0.170 4.289 4.120 -0.002 0.000 0.303 48 V C -0.340 175.743 176.094 -0.017 0.000 1.042 48 V CA -0.990 61.297 62.300 -0.023 0.000 0.872 48 V CB 1.780 33.592 31.823 -0.018 0.000 0.998 48 V HN 0.394 nan 8.190 nan 0.000 0.423 49 V N 6.093 125.983 119.914 -0.040 0.000 2.389 49 V HA 0.259 4.378 4.120 -0.002 0.000 0.264 49 V C 0.278 176.350 176.094 -0.037 0.000 1.049 49 V CA -0.198 62.075 62.300 -0.045 0.000 0.932 49 V CB 0.959 32.743 31.823 -0.065 0.000 1.011 49 V HN 0.628 nan 8.190 nan 0.000 0.475 50 L N 8.237 129.451 121.223 -0.015 0.000 2.361 50 L HA 0.180 4.519 4.340 -0.002 0.000 0.278 50 L C -1.130 175.700 176.870 -0.067 0.000 1.113 50 L CA -1.380 53.451 54.840 -0.014 0.000 0.849 50 L CB 0.766 42.846 42.059 0.035 0.000 1.155 50 L HN 0.419 nan 8.230 nan 0.000 0.452 51 P HA -0.206 nan 4.420 nan 0.000 0.218 51 P C 0.812 177.815 177.300 -0.496 0.000 1.154 51 P CA 1.597 64.498 63.100 -0.332 0.000 0.872 51 P CB 0.101 31.566 31.700 -0.392 0.000 0.790 52 H N -2.102 116.965 119.070 -0.004 0.000 2.528 52 H HA 0.401 4.956 4.556 -0.002 0.000 0.282 52 H C 1.249 176.588 175.328 0.018 0.000 1.097 52 H CA 0.613 56.663 56.048 0.004 0.000 1.121 52 H CB 0.008 29.769 29.762 -0.002 0.000 1.590 52 H HN 0.116 nan 8.280 nan 0.000 0.553 53 G N 1.291 110.135 108.800 0.073 0.000 0.000 53 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.000 53 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.000 53 G C 0.431 175.391 174.900 0.101 0.000 0.000 53 G CA -0.443 44.703 45.100 0.077 0.000 0.000 53 G HN 0.406 nan 8.290 nan 0.000 0.000 54 R N 0.589 121.149 120.500 0.101 0.000 2.300 54 R HA 0.404 4.743 4.340 -0.002 0.000 0.199 54 R C 2.097 178.467 176.300 0.116 0.000 0.920 54 R CA 1.365 57.534 56.100 0.114 0.000 1.046 54 R CB 0.306 30.674 30.300 0.113 0.000 0.984 54 R HN 2.041 nan 8.270 nan 0.000 0.493 55 G N 1.218 110.081 108.800 0.105 0.000 3.047 55 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.203 55 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.203 55 G C -0.102 174.844 174.900 0.077 0.000 1.444 55 G CA -0.156 45.003 45.100 0.098 0.000 1.020 55 G HN 0.230 nan 8.290 nan 0.000 0.563 56 K N 1.900 122.343 120.400 0.073 0.000 2.274 56 K HA 0.520 4.839 4.320 -0.002 0.000 0.262 56 K C 0.013 176.648 176.600 0.059 0.000 0.961 56 K CA -0.512 55.809 56.287 0.056 0.000 0.833 56 K CB 1.135 33.664 32.500 0.048 0.000 1.102 56 K HN 0.445 nan 8.250 nan 0.000 0.436 57 E N 1.492 121.723 120.200 0.052 0.000 2.437 57 E HA 0.009 4.357 4.350 -0.002 0.000 0.263 57 E C -0.250 176.391 176.600 0.068 0.000 1.030 57 E CA -0.166 56.271 56.400 0.061 0.000 0.934 57 E CB 0.655 30.384 29.700 0.048 0.000 0.943 57 E HN 0.620 nan 8.360 nan 0.000 0.444 58 A N 3.124 126.013 122.820 0.115 0.000 2.407 58 A HA 0.126 4.445 4.320 -0.002 0.000 0.248 58 A C -0.170 177.478 177.584 0.106 0.000 1.082 58 A CA -0.223 51.898 52.037 0.140 0.000 0.785 58 A CB 0.334 19.557 19.000 0.371 0.000 1.020 58 A HN 0.475 nan 8.150 nan 0.000 0.489 59 K N 1.431 121.851 120.400 0.033 0.000 2.227 59 K HA 0.548 4.867 4.320 -0.002 0.000 0.280 59 K C -1.056 175.595 176.600 0.085 0.000 1.041 59 K CA 0.224 56.514 56.287 0.003 0.000 0.905 59 K CB 1.158 33.559 32.500 -0.165 0.000 1.068 59 K HN 0.582 nan 8.250 nan 0.000 0.470 60 I N 1.919 122.558 120.570 0.115 0.000 2.474 60 I HA 0.439 4.608 4.170 -0.002 0.000 0.294 60 I C -0.451 175.634 176.117 -0.053 0.000 1.005 60 I CA -0.903 60.430 61.300 0.055 0.000 1.113 60 I CB 2.050 40.089 38.000 0.065 0.000 1.289 60 I HN 0.624 nan 8.210 nan 0.000 0.436 61 A N 5.615 128.204 122.820 -0.385 0.000 2.350 61 A HA 0.848 5.167 4.320 -0.002 0.000 0.324 61 A C -0.981 176.478 177.584 -0.208 0.000 1.118 61 A CA -0.546 51.188 52.037 -0.506 0.000 0.783 61 A CB 1.608 19.889 19.000 -1.198 0.000 1.236 61 A HN 0.422 nan 8.150 nan 0.000 0.457 62 V N 3.023 122.886 119.914 -0.085 0.000 2.448 62 V HA 0.403 4.522 4.120 -0.002 0.000 0.295 62 V C -0.498 175.617 176.094 0.035 0.000 1.025 62 V CA -0.160 62.141 62.300 0.003 0.000 0.859 62 V CB 1.347 33.169 31.823 -0.001 0.000 0.988 62 V HN 0.716 nan 8.190 nan 0.000 0.431 63 I N 4.502 125.116 120.570 0.073 0.000 2.330 63 I HA 0.832 5.001 4.170 -0.002 0.000 0.289 63 I C 0.690 176.830 176.117 0.039 0.000 1.001 63 I CA 0.138 61.477 61.300 0.063 0.000 1.193 63 I CB 1.369 39.419 38.000 0.084 0.000 1.345 63 I HN 0.833 nan 8.210 nan 0.000 0.461 64 G N 3.757 112.572 108.800 0.024 0.000 2.341 64 G HA2 0.579 4.537 3.960 -0.002 0.000 0.299 64 G HA3 0.579 4.537 3.960 -0.002 0.000 0.299 64 G C -0.957 173.948 174.900 0.009 0.000 1.274 64 G CA -0.009 45.101 45.100 0.017 0.000 0.853 64 G HN 0.558 nan 8.290 nan 0.000 0.493 65 T N -3.694 110.864 114.554 0.007 0.000 2.654 65 T HA 0.854 5.203 4.350 -0.002 0.000 0.289 65 T C 1.263 175.965 174.700 0.003 0.000 1.062 65 T CA 0.614 62.716 62.100 0.003 0.000 1.041 65 T CB 1.223 70.092 68.868 0.001 0.000 1.417 65 T HN 2.666 nan 8.240 nan 0.000 0.510 66 G N 0.964 109.765 108.800 0.002 0.000 2.596 66 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.295 66 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.295 66 G C 0.469 175.370 174.900 0.002 0.000 1.240 66 G CA 1.079 46.179 45.100 0.001 0.000 0.985 66 G HN 1.089 nan 8.290 nan 0.000 0.555 67 D N -0.551 119.850 120.400 0.001 0.000 2.348 67 D HA 0.124 4.763 4.640 -0.002 0.000 0.216 67 D C 2.430 178.731 176.300 0.002 0.000 0.970 67 D CA 1.141 55.141 54.000 0.001 0.000 0.889 67 D CB -0.024 40.776 40.800 0.000 0.000 0.912 67 D HN 0.342 nan 8.370 nan 0.000 0.524 68 L N 0.156 121.381 121.223 0.003 0.000 2.072 68 L HA 0.115 4.454 4.340 -0.002 0.000 0.205 68 L C 2.116 178.989 176.870 0.004 0.000 1.079 68 L CA 1.740 56.582 54.840 0.004 0.000 0.752 68 L CB -0.812 41.251 42.059 0.007 0.000 0.906 68 L HN 0.038 nan 8.230 nan 0.000 0.436 69 A N -0.846 121.977 122.820 0.004 0.000 1.930 69 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 69 A C 2.241 179.826 177.584 0.003 0.000 1.175 69 A CA 1.367 53.407 52.037 0.004 0.000 0.627 69 A CB -0.423 18.579 19.000 0.004 0.000 0.815 69 A HN 0.333 nan 8.150 nan 0.000 0.443 70 K N -0.014 120.388 120.400 0.002 0.000 2.026 70 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 70 K C 2.158 178.759 176.600 0.002 0.000 1.048 70 K CA 1.709 57.997 56.287 0.002 0.000 0.929 70 K CB -0.566 31.935 32.500 0.001 0.000 0.713 70 K HN 0.692 nan 8.250 nan 0.000 0.439 71 Q N 0.114 119.915 119.800 0.001 0.000 2.096 71 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 71 Q C 2.146 178.147 176.000 0.001 0.000 0.982 71 Q CA 1.568 57.371 55.803 0.000 0.000 0.850 71 Q CB -0.246 28.491 28.738 -0.001 0.000 0.901 71 Q HN 0.344 nan 8.270 nan 0.000 0.422 72 A N 1.345 124.166 122.820 0.001 0.000 1.908 72 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 72 A C 1.833 179.419 177.584 0.003 0.000 1.181 72 A CA 1.626 53.664 52.037 0.001 0.000 0.627 72 A CB -0.434 18.566 19.000 -0.000 0.000 0.818 72 A HN 0.356 nan 8.150 nan 0.000 0.445 73 E N -0.394 119.808 120.200 0.004 0.000 2.077 73 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 73 E C 1.978 178.581 176.600 0.005 0.000 0.989 73 E CA 1.301 57.704 56.400 0.005 0.000 0.800 73 E CB -0.190 29.513 29.700 0.005 0.000 0.746 73 E HN 0.741 nan 8.360 nan 0.000 0.452 74 E N 0.514 120.716 120.200 0.003 0.000 2.153 74 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 74 E C 1.730 178.332 176.600 0.003 0.000 0.988 74 E CA 0.664 57.066 56.400 0.003 0.000 0.811 74 E CB 0.040 29.740 29.700 0.001 0.000 0.746 74 E HN 0.244 nan 8.360 nan 0.000 0.466 75 L N -0.315 120.910 121.223 0.003 0.000 2.591 75 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 75 L C 1.147 178.022 176.870 0.007 0.000 1.133 75 L CA 0.158 55.000 54.840 0.004 0.000 0.880 75 L CB -0.055 42.005 42.059 0.002 0.000 1.033 75 L HN 0.211 nan 8.230 nan 0.000 0.450 76 G N 0.952 109.757 108.800 0.008 0.000 2.221 76 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.265 76 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.265 76 G C 0.067 174.977 174.900 0.017 0.000 1.041 76 G CA 0.074 45.181 45.100 0.012 0.000 0.807 76 G HN 0.272 nan 8.290 nan 0.000 0.502 77 L N -0.216 121.016 121.223 0.016 0.000 2.375 77 L HA 0.543 4.882 4.340 -0.002 0.000 0.268 77 L C 1.071 177.955 176.870 0.024 0.000 1.058 77 L CA -0.959 53.894 54.840 0.022 0.000 0.803 77 L CB 1.154 43.217 42.059 0.008 0.000 1.212 77 L HN 0.074 nan 8.230 nan 0.000 0.451 78 T N 1.431 116.009 114.554 0.040 0.000 2.888 78 T HA 0.271 4.620 4.350 -0.002 0.000 0.301 78 T C -0.096 174.586 174.700 -0.031 0.000 1.001 78 T CA -0.194 61.924 62.100 0.029 0.000 1.147 78 T CB 0.761 69.667 68.868 0.063 0.000 0.931 78 T HN 0.222 nan 8.240 nan 0.000 0.541 79 V N 5.175 125.083 119.914 -0.010 0.000 2.495 79 V HA 0.498 4.617 4.120 -0.002 0.000 0.298 79 V C -0.101 175.992 176.094 -0.001 0.000 1.031 79 V CA -0.789 61.506 62.300 -0.008 0.000 0.871 79 V CB 1.727 33.550 31.823 0.001 0.000 0.988 79 V HN 0.764 nan 8.190 nan 0.000 0.432 80 I N 5.046 125.621 120.570 0.007 0.000 2.420 80 I HA 0.475 4.644 4.170 -0.002 0.000 0.282 80 I C 0.371 176.496 176.117 0.013 0.000 1.019 80 I CA -0.486 60.824 61.300 0.017 0.000 1.130 80 I CB 1.317 39.341 38.000 0.041 0.000 1.262 80 I HN 0.546 nan 8.210 nan 0.000 0.454 81 R N 4.021 124.523 120.500 0.004 0.000 2.637 81 R HA 0.179 4.518 4.340 -0.002 0.000 0.269 81 R C 1.344 177.639 176.300 -0.008 0.000 1.089 81 R CA -0.551 55.548 56.100 -0.001 0.000 1.177 81 R CB 1.022 31.319 30.300 -0.005 0.000 1.091 81 R HN 0.499 nan 8.270 nan 0.000 0.540 82 K N 1.445 121.839 120.400 -0.010 0.000 2.074 82 K HA -0.256 4.063 4.320 -0.002 0.000 0.209 82 K C 1.089 177.665 176.600 -0.040 0.000 1.048 82 K CA 2.154 58.429 56.287 -0.018 0.000 0.926 82 K CB 0.126 32.618 32.500 -0.014 0.000 0.713 82 K HN 0.454 nan 8.250 nan 0.000 0.444 83 E N 0.662 120.839 120.200 -0.039 0.000 2.265 83 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 83 E C 1.438 177.998 176.600 -0.066 0.000 0.996 83 E CA 1.289 57.657 56.400 -0.054 0.000 0.832 83 E CB 0.015 29.692 29.700 -0.038 0.000 0.756 83 E HN 0.488 nan 8.360 nan 0.000 0.491 84 E N 0.155 120.327 120.200 -0.048 0.000 2.358 84 E HA -0.008 4.341 4.350 -0.002 0.000 0.195 84 E C 1.772 178.335 176.600 -0.061 0.000 1.010 84 E CA 0.142 56.516 56.400 -0.044 0.000 0.856 84 E CB -0.049 29.641 29.700 -0.018 0.000 0.795 84 E HN 0.303 nan 8.360 nan 0.000 0.504 85 I N 1.584 122.107 120.570 -0.077 0.000 2.127 85 I HA -0.312 3.856 4.170 -0.002 0.000 0.241 85 I C 2.241 178.249 176.117 -0.181 0.000 1.075 85 I CA 1.503 62.749 61.300 -0.089 0.000 1.334 85 I CB -0.259 37.698 38.000 -0.072 0.000 1.040 85 I HN 0.116 nan 8.210 nan 0.000 0.405 86 E N 0.450 120.443 120.200 -0.345 0.000 2.152 86 E HA -0.185 4.163 4.350 -0.002 0.000 0.192 86 E C 2.060 178.529 176.600 -0.218 0.000 0.983 86 E CA 0.811 56.892 56.400 -0.531 0.000 0.818 86 E CB -0.025 29.282 29.700 -0.655 0.000 0.758 86 E HN 0.542 nan 8.360 nan 0.000 0.467 87 E N 0.806 120.924 120.200 -0.137 0.000 2.077 87 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 87 E C 2.192 178.772 176.600 -0.034 0.000 0.989 87 E CA 0.742 57.101 56.400 -0.067 0.000 0.800 87 E CB -0.065 29.606 29.700 -0.049 0.000 0.746 87 E HN 0.259 nan 8.360 nan 0.000 0.452 88 L N 0.397 121.602 121.223 -0.030 0.000 2.141 88 L HA -0.066 4.273 4.340 -0.002 0.000 0.209 88 L C 2.561 179.443 176.870 0.020 0.000 1.094 88 L CA 0.970 55.810 54.840 0.000 0.000 0.763 88 L CB -0.553 41.509 42.059 0.004 0.000 0.908 88 L HN 0.231 nan 8.230 nan 0.000 0.437 89 G N -0.076 108.745 108.800 0.035 0.000 2.432 89 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 89 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 89 G C 1.682 176.633 174.900 0.086 0.000 1.135 89 G CA 0.444 45.612 45.100 0.114 0.000 0.767 89 G HN 0.314 nan 8.290 nan 0.000 0.550 90 K N -0.326 120.102 120.400 0.048 0.000 2.365 90 K HA 0.046 4.365 4.320 -0.002 0.000 0.197 90 K C 0.566 177.180 176.600 0.024 0.000 1.042 90 K CA 0.019 56.328 56.287 0.037 0.000 0.987 90 K CB 0.226 32.737 32.500 0.019 0.000 0.779 90 K HN 0.073 nan 8.250 nan 0.000 0.484 91 N N 1.442 120.155 118.700 0.020 0.000 3.012 91 N HA 0.064 4.803 4.740 -0.002 0.000 0.270 91 N C 0.238 175.760 175.510 0.021 0.000 1.469 91 N CA 0.013 53.074 53.050 0.017 0.000 0.928 91 N CB 0.483 38.978 38.487 0.014 0.000 1.219 91 N HN -0.086 nan 8.380 nan 0.000 0.492 92 K N 0.533 120.945 120.400 0.021 0.000 2.152 92 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 92 K C 1.667 178.277 176.600 0.018 0.000 1.048 92 K CA 0.609 56.907 56.287 0.018 0.000 0.933 92 K CB 0.237 32.745 32.500 0.015 0.000 0.721 92 K HN 0.464 nan 8.250 nan 0.000 0.447 93 R N 1.807 122.317 120.500 0.017 0.000 2.083 93 R HA -0.151 4.188 4.340 -0.002 0.000 0.237 93 R C 2.275 178.590 176.300 0.025 0.000 1.137 93 R CA 1.844 57.955 56.100 0.018 0.000 0.951 93 R CB -0.087 30.222 30.300 0.015 0.000 0.851 93 R HN 0.064 nan 8.270 nan 0.000 0.434 94 K N 0.160 120.576 120.400 0.027 0.000 2.057 94 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 94 K C 2.129 178.759 176.600 0.050 0.000 1.050 94 K CA 1.100 57.409 56.287 0.036 0.000 0.935 94 K CB -0.137 32.382 32.500 0.032 0.000 0.715 94 K HN 0.163 nan 8.250 nan 0.000 0.439 95 L N 1.660 122.907 121.223 0.040 0.000 2.083 95 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 95 L C 2.125 179.025 176.870 0.050 0.000 1.083 95 L CA 1.607 56.472 54.840 0.041 0.000 0.752 95 L CB -0.353 41.716 42.059 0.017 0.000 0.899 95 L HN 0.105 nan 8.230 nan 0.000 0.433 96 R N -0.625 119.898 120.500 0.039 0.000 2.092 96 R HA -0.169 4.170 4.340 -0.002 0.000 0.231 96 R C 2.355 178.693 176.300 0.063 0.000 1.119 96 R CA 1.458 57.582 56.100 0.040 0.000 0.970 96 R CB -0.215 30.100 30.300 0.025 0.000 0.864 96 R HN 0.361 nan 8.270 nan 0.000 0.440 97 K N 0.879 121.317 120.400 0.063 0.000 2.057 97 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 97 K C 1.942 178.613 176.600 0.119 0.000 1.049 97 K CA 1.324 57.652 56.287 0.068 0.000 0.931 97 K CB -0.022 32.510 32.500 0.054 0.000 0.714 97 K HN 0.107 nan 8.250 nan 0.000 0.440 98 I N 0.632 121.301 120.570 0.166 0.000 2.315 98 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 98 I C 2.417 178.800 176.117 0.443 0.000 1.117 98 I CA 0.967 62.446 61.300 0.298 0.000 1.404 98 I CB -0.295 37.851 38.000 0.242 0.000 1.071 98 I HN 0.243 nan 8.210 nan 0.000 0.419 99 A N 0.774 123.776 122.820 0.303 0.000 1.877 99 A HA -0.254 4.065 4.320 -0.002 0.000 0.216 99 A C 2.386 180.119 177.584 0.248 0.000 1.186 99 A CA 1.829 54.052 52.037 0.310 0.000 0.620 99 A CB -0.486 18.578 19.000 0.106 0.000 0.822 99 A HN 0.325 nan 8.150 nan 0.000 0.443 100 K N -0.396 120.089 120.400 0.142 0.000 2.148 100 K HA 0.012 4.331 4.320 -0.002 0.000 0.204 100 K C 1.810 178.430 176.600 0.034 0.000 1.050 100 K CA 1.020 57.349 56.287 0.070 0.000 0.942 100 K CB -0.242 32.280 32.500 0.037 0.000 0.724 100 K HN 0.369 nan 8.250 nan 0.000 0.446 101 A N 0.331 123.176 122.820 0.041 0.000 2.206 101 A HA 0.016 4.335 4.320 -0.002 0.000 0.211 101 A C -0.355 176.981 177.584 -0.413 0.000 1.158 101 A CA 0.478 52.425 52.037 -0.149 0.000 0.761 101 A CB -0.286 18.614 19.000 -0.167 0.000 0.801 101 A HN 0.346 nan 8.150 nan 0.000 0.473 102 H N -1.703 117.339 119.070 -0.048 0.000 2.717 102 H HA 0.372 4.927 4.556 -0.001 0.000 0.366 102 H C -0.220 175.016 175.328 -0.154 0.000 1.132 102 H CA -0.758 55.189 56.048 -0.169 0.000 1.180 102 H CB 1.518 31.002 29.762 -0.463 0.000 1.678 102 H HN 0.075 nan 8.280 nan 0.000 0.537 103 D N 1.481 121.790 120.400 -0.151 0.000 2.240 103 D HA 0.022 4.661 4.640 -0.002 0.000 0.206 103 D C -0.303 175.603 176.300 -0.657 0.000 0.963 103 D CA 1.182 54.915 54.000 -0.445 0.000 0.863 103 D CB 0.646 41.072 40.800 -0.623 0.000 0.973 103 D HN 0.184 nan 8.370 nan 0.000 0.501 104 F N -0.627 119.335 119.950 0.019 0.000 2.599 104 F HA 0.444 4.971 4.527 -0.001 0.000 0.311 104 F C -0.650 175.089 175.800 -0.102 0.000 1.076 104 F CA -1.118 56.917 58.000 0.057 0.000 0.937 104 F CB 1.468 40.488 39.000 0.033 0.000 1.282 104 F HN -0.364 nan 8.300 nan 0.000 0.460 105 F N 2.255 122.331 119.950 0.210 0.000 2.532 105 F HA 0.724 5.250 4.527 -0.002 0.000 0.321 105 F C -0.371 175.476 175.800 0.078 0.000 1.089 105 F CA -0.925 57.129 58.000 0.090 0.000 0.926 105 F CB 1.845 40.866 39.000 0.035 0.000 1.168 105 F HN 0.158 nan 8.300 nan 0.000 0.459 106 I N 2.159 122.843 120.570 0.190 0.000 2.569 106 I HA 0.808 4.977 4.170 -0.002 0.000 0.296 106 I C -0.738 175.444 176.117 0.109 0.000 1.028 106 I CA -0.796 60.572 61.300 0.113 0.000 1.082 106 I CB 2.021 40.051 38.000 0.051 0.000 1.264 106 I HN 0.684 nan 8.210 nan 0.000 0.429 107 A N 4.606 127.473 122.820 0.079 0.000 2.520 107 A HA 0.454 4.772 4.320 -0.002 0.000 0.298 107 A C -0.920 176.687 177.584 0.038 0.000 1.051 107 A CA -0.570 51.504 52.037 0.062 0.000 0.690 107 A CB 1.677 20.716 19.000 0.065 0.000 1.281 107 A HN 0.697 nan 8.150 nan 0.000 0.402 108 Q N 1.450 121.268 119.800 0.030 0.000 2.263 108 Q HA 0.305 4.644 4.340 -0.002 0.000 0.289 108 Q C 1.317 177.328 176.000 0.019 0.000 1.061 108 Q CA 0.492 56.307 55.803 0.020 0.000 0.927 108 Q CB 0.815 29.562 28.738 0.017 0.000 1.154 108 Q HN 1.098 nan 8.270 nan 0.000 0.378 109 A N 4.630 127.459 122.820 0.015 0.000 1.903 109 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 109 A C 1.442 179.034 177.584 0.013 0.000 1.191 109 A CA 2.104 54.149 52.037 0.013 0.000 0.638 109 A CB -0.567 18.439 19.000 0.009 0.000 0.823 109 A HN 1.019 nan 8.150 nan 0.000 0.451 110 D N -0.219 120.188 120.400 0.012 0.000 2.392 110 D HA -0.070 4.569 4.640 -0.002 0.000 0.228 110 D C 1.363 177.672 176.300 0.015 0.000 1.003 110 D CA 0.728 54.735 54.000 0.012 0.000 0.917 110 D CB -0.259 40.546 40.800 0.010 0.000 0.890 110 D HN 0.542 nan 8.370 nan 0.000 0.532 111 L N -0.548 120.685 121.223 0.018 0.000 2.616 111 L HA 0.116 4.454 4.340 -0.002 0.000 0.229 111 L C 2.257 179.142 176.870 0.026 0.000 1.110 111 L CA -0.277 54.576 54.840 0.023 0.000 0.884 111 L CB -0.044 42.028 42.059 0.022 0.000 1.115 111 L HN -0.132 nan 8.230 nan 0.000 0.481 112 M N 0.384 119.996 119.600 0.021 0.000 2.144 112 M HA -0.129 4.350 4.480 -0.002 0.000 0.260 112 M C -0.212 176.098 176.300 0.016 0.000 1.067 112 M CA 2.081 57.391 55.300 0.017 0.000 1.095 112 M CB -1.946 30.661 32.600 0.012 0.000 1.365 112 M HN 0.050 nan 8.290 nan 0.000 0.406 113 P HA -0.113 nan 4.420 nan 0.000 0.215 113 P C 1.837 179.159 177.300 0.036 0.000 1.157 113 P CA 0.851 63.961 63.100 0.017 0.000 0.863 113 P CB -0.142 31.567 31.700 0.016 0.000 0.787 114 L N -0.685 120.576 121.223 0.065 0.000 2.046 114 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 114 L C 2.180 179.143 176.870 0.155 0.000 1.077 114 L CA 1.745 56.666 54.840 0.135 0.000 0.747 114 L CB -1.142 40.983 42.059 0.109 0.000 0.896 114 L HN -0.123 nan 8.230 nan 0.000 0.432 115 I N -0.835 119.782 120.570 0.079 0.000 2.179 115 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 115 I C 2.461 178.595 176.117 0.028 0.000 1.088 115 I CA 1.381 62.712 61.300 0.051 0.000 1.357 115 I CB -1.130 36.876 38.000 0.011 0.000 1.051 115 I HN 0.406 nan 8.210 nan 0.000 0.409 116 G N 0.363 109.167 108.800 0.006 0.000 2.422 116 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 116 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 116 G C 1.806 176.680 174.900 -0.043 0.000 1.146 116 G CA 0.555 45.642 45.100 -0.023 0.000 0.769 116 G HN 0.270 nan 8.290 nan 0.000 0.547 117 R N -1.199 119.270 120.500 -0.051 0.000 2.092 117 R HA -0.028 4.311 4.340 -0.002 0.000 0.231 117 R C 1.958 178.072 176.300 -0.310 0.000 1.119 117 R CA 1.284 57.269 56.100 -0.192 0.000 0.970 117 R CB -0.171 29.987 30.300 -0.236 0.000 0.864 117 R HN 0.506 nan 8.270 nan 0.000 0.440 118 Y N -1.949 118.333 120.300 -0.030 0.000 2.535 118 Y HA 0.200 4.749 4.550 -0.002 0.000 0.266 118 Y C 1.767 177.642 175.900 -0.042 0.000 1.088 118 Y CA 0.371 58.453 58.100 -0.030 0.000 1.285 118 Y CB 0.506 38.951 38.460 -0.024 0.000 1.166 118 Y HN -0.059 nan 8.280 nan 0.000 0.525 119 M N -1.400 118.252 119.600 0.086 0.000 2.379 119 M HA 0.232 4.710 4.480 -0.002 0.000 0.265 119 M C 2.202 178.468 176.300 -0.057 0.000 1.095 119 M CA 0.570 55.868 55.300 -0.003 0.000 1.075 119 M CB 0.237 32.809 32.600 -0.047 0.000 1.443 119 M HN 0.246 nan 8.290 nan 0.000 0.519 120 G N 0.408 109.178 108.800 -0.051 0.000 2.450 120 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.220 120 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.220 120 G C 1.447 176.311 174.900 -0.059 0.000 1.130 120 G CA 0.959 46.020 45.100 -0.065 0.000 0.760 120 G HN 0.327 nan 8.290 nan 0.000 0.557 121 V N 0.537 120.422 119.914 -0.049 0.000 2.720 121 V HA -0.085 4.034 4.120 -0.002 0.000 0.256 121 V C 2.288 178.359 176.094 -0.038 0.000 1.082 121 V CA 1.352 63.627 62.300 -0.041 0.000 1.101 121 V CB -0.219 31.583 31.823 -0.035 0.000 0.693 121 V HN 0.323 nan 8.190 nan 0.000 0.479 122 I N -1.250 119.292 120.570 -0.048 0.000 2.947 122 I HA 0.054 4.223 4.170 -0.002 0.000 0.263 122 I C 2.156 178.229 176.117 -0.073 0.000 1.130 122 I CA 1.017 62.287 61.300 -0.049 0.000 1.448 122 I CB -0.861 37.112 38.000 -0.044 0.000 1.222 122 I HN 0.228 nan 8.210 nan 0.000 0.453 123 L N 0.763 121.912 121.223 -0.123 0.000 2.072 123 L HA -0.016 4.323 4.340 -0.002 0.000 0.205 123 L C 2.674 179.487 176.870 -0.096 0.000 1.079 123 L CA 1.434 56.173 54.840 -0.167 0.000 0.752 123 L CB -1.165 40.714 42.059 -0.299 0.000 0.906 123 L HN 0.260 nan 8.230 nan 0.000 0.436 124 G N 1.150 109.905 108.800 -0.074 0.000 2.514 124 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.217 124 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.217 124 G C -0.609 174.274 174.900 -0.030 0.000 1.198 124 G CA 0.829 45.901 45.100 -0.045 0.000 0.780 124 G HN 0.321 nan 8.290 nan 0.000 0.565 125 P HA 0.000 nan 4.420 nan 0.000 0.221 125 P C 1.552 178.845 177.300 -0.012 0.000 1.145 125 P CA 0.801 63.891 63.100 -0.017 0.000 0.795 125 P CB 0.077 31.767 31.700 -0.017 0.000 0.775 126 R N -1.732 118.759 120.500 -0.016 0.000 2.359 126 R HA 0.286 4.625 4.340 -0.002 0.000 0.231 126 R C 1.125 177.426 176.300 0.002 0.000 0.913 126 R CA 0.532 56.629 56.100 -0.006 0.000 1.075 126 R CB -0.294 30.004 30.300 -0.003 0.000 1.087 126 R HN 0.085 nan 8.270 nan 0.000 0.515 127 G N 1.981 110.781 108.800 0.000 0.000 2.179 127 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.257 127 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.257 127 G C 0.434 175.357 174.900 0.037 0.000 1.010 127 G CA 0.499 45.608 45.100 0.016 0.000 0.736 127 G HN 0.349 nan 8.290 nan 0.000 0.513 128 K N -0.550 119.861 120.400 0.017 0.000 2.593 128 K HA 0.327 4.646 4.320 -0.002 0.000 0.208 128 K C 1.068 177.646 176.600 -0.038 0.000 1.051 128 K CA -0.619 55.701 56.287 0.055 0.000 1.111 128 K CB 0.254 32.806 32.500 0.087 0.000 0.849 128 K HN 0.248 nan 8.250 nan 0.000 0.479 129 M N 2.004 121.586 119.600 -0.030 0.000 2.252 129 M HA 0.118 4.597 4.480 -0.002 0.000 0.333 129 M C -2.205 174.118 176.300 0.038 0.000 1.111 129 M CA -2.247 53.022 55.300 -0.052 0.000 1.140 129 M CB -0.381 32.204 32.600 -0.025 0.000 1.538 129 M HN -0.078 nan 8.290 nan 0.000 0.448 130 P HA 0.133 nan 4.420 nan 0.000 0.272 130 P C -0.790 176.570 177.300 0.100 0.000 1.223 130 P CA -0.262 62.919 63.100 0.135 0.000 0.784 130 P CB 0.469 32.238 31.700 0.116 0.000 0.923 131 K N 3.867 124.333 120.400 0.111 0.000 2.276 131 K HA 0.269 4.588 4.320 -0.002 0.000 0.285 131 K C -2.234 174.394 176.600 0.047 0.000 1.062 131 K CA -2.074 54.251 56.287 0.064 0.000 0.918 131 K CB 0.290 32.818 32.500 0.046 0.000 1.055 131 K HN 0.329 nan 8.250 nan 0.000 0.477 132 P HA 0.059 nan 4.420 nan 0.000 0.278 132 P C -0.911 176.398 177.300 0.015 0.000 1.238 132 P CA -0.436 62.679 63.100 0.024 0.000 0.794 132 P CB 1.258 32.969 31.700 0.018 0.000 0.955 133 V N -1.151 118.771 119.914 0.014 0.000 2.971 133 V HA 0.566 4.685 4.120 -0.002 0.000 0.309 133 V C -3.012 173.086 176.094 0.006 0.000 1.130 133 V CA -3.105 59.199 62.300 0.006 0.000 0.964 133 V CB 1.418 33.244 31.823 0.005 0.000 1.029 133 V HN 0.249 nan 8.190 nan 0.000 0.427 134 P HA 0.244 nan 4.420 nan 0.000 0.267 134 P C 0.859 178.161 177.300 0.003 0.000 1.200 134 P CA 0.674 63.775 63.100 0.003 0.000 0.772 134 P CB 0.941 32.641 31.700 0.000 0.000 0.855 135 A N 3.258 126.080 122.820 0.004 0.000 2.125 135 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 135 A C 1.406 178.991 177.584 0.003 0.000 1.156 135 A CA 1.654 53.694 52.037 0.004 0.000 0.671 135 A CB -1.005 17.998 19.000 0.005 0.000 0.794 135 A HN 0.705 nan 8.150 nan 0.000 0.459 136 N N -0.210 118.490 118.700 0.001 0.000 2.230 136 N HA 0.314 5.053 4.740 -0.002 0.000 0.202 136 N C 0.328 175.837 175.510 -0.001 0.000 1.119 136 N CA 0.524 53.574 53.050 -0.000 0.000 0.851 136 N CB -0.434 38.052 38.487 -0.001 0.000 0.990 136 N HN 0.293 nan 8.380 nan 0.000 0.497 137 A N 1.108 123.928 122.820 -0.001 0.000 2.445 137 A HA 0.218 4.537 4.320 -0.002 0.000 0.242 137 A C 0.143 177.725 177.584 -0.005 0.000 1.075 137 A CA -0.398 51.637 52.037 -0.004 0.000 0.777 137 A CB -0.070 18.928 19.000 -0.004 0.000 1.013 137 A HN 0.411 nan 8.150 nan 0.000 0.493 138 N N 1.407 120.103 118.700 -0.007 0.000 2.420 138 N HA 0.248 4.987 4.740 -0.002 0.000 0.249 138 N C 0.414 175.917 175.510 -0.011 0.000 1.033 138 N CA -0.427 52.618 53.050 -0.008 0.000 0.944 138 N CB 0.358 38.840 38.487 -0.009 0.000 1.113 138 N HN 0.552 nan 8.380 nan 0.000 0.502 139 I N 0.611 121.175 120.570 -0.010 0.000 3.793 139 I HA 0.174 4.342 4.170 -0.002 0.000 0.315 139 I C 1.748 177.855 176.117 -0.017 0.000 1.275 139 I CA -0.076 61.217 61.300 -0.013 0.000 1.214 139 I CB 0.076 38.071 38.000 -0.009 0.000 1.018 139 I HN 0.372 nan 8.210 nan 0.000 0.439 140 K N 2.277 122.668 120.400 -0.015 0.000 2.044 140 K HA -0.097 4.222 4.320 -0.002 0.000 0.210 140 K C -0.499 176.087 176.600 -0.023 0.000 1.049 140 K CA 2.117 58.395 56.287 -0.016 0.000 0.927 140 K CB -0.917 31.576 32.500 -0.012 0.000 0.713 140 K HN 0.273 nan 8.250 nan 0.000 0.443 141 P HA -0.175 nan 4.420 nan 0.000 0.215 141 P C 1.278 178.552 177.300 -0.044 0.000 1.157 141 P CA 0.952 64.033 63.100 -0.032 0.000 0.868 141 P CB -0.006 31.676 31.700 -0.029 0.000 0.788 142 L N -0.555 120.641 121.223 -0.046 0.000 2.046 142 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 142 L C 2.124 178.947 176.870 -0.078 0.000 1.077 142 L CA 1.881 56.682 54.840 -0.064 0.000 0.747 142 L CB -1.192 40.834 42.059 -0.054 0.000 0.896 142 L HN -0.189 nan 8.230 nan 0.000 0.432 143 V N -0.084 119.798 119.914 -0.053 0.000 2.343 143 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 143 V C 2.666 178.732 176.094 -0.046 0.000 1.051 143 V CA 1.742 64.015 62.300 -0.045 0.000 1.036 143 V CB -0.683 31.127 31.823 -0.021 0.000 0.654 143 V HN 0.467 nan 8.190 nan 0.000 0.451 144 E N 0.303 120.478 120.200 -0.041 0.000 2.058 144 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 144 E C 2.407 178.976 176.600 -0.052 0.000 0.997 144 E CA 1.344 57.723 56.400 -0.035 0.000 0.801 144 E CB -0.313 29.369 29.700 -0.031 0.000 0.746 144 E HN 0.581 nan 8.360 nan 0.000 0.450 145 R N 0.348 120.803 120.500 -0.075 0.000 2.073 145 R HA -0.036 4.303 4.340 -0.002 0.000 0.234 145 R C 2.714 178.926 176.300 -0.147 0.000 1.134 145 R CA 0.877 56.918 56.100 -0.099 0.000 0.952 145 R CB -0.478 29.757 30.300 -0.108 0.000 0.850 145 R HN 0.164 nan 8.270 nan 0.000 0.433 146 L N 0.938 122.034 121.223 -0.212 0.000 2.083 146 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 146 L C 2.245 179.026 176.870 -0.148 0.000 1.083 146 L CA 1.408 56.014 54.840 -0.392 0.000 0.752 146 L CB -0.337 41.449 42.059 -0.455 0.000 0.899 146 L HN 0.155 nan 8.230 nan 0.000 0.433 147 K N 0.270 120.654 120.400 -0.027 0.000 2.281 147 K HA -0.161 4.158 4.320 -0.002 0.000 0.203 147 K C 1.346 177.992 176.600 0.075 0.000 1.046 147 K CA 1.167 57.490 56.287 0.060 0.000 0.938 147 K CB 0.050 32.570 32.500 0.033 0.000 0.737 147 K HN 0.299 nan 8.250 nan 0.000 0.458 148 K N -0.023 120.394 120.400 0.029 0.000 2.414 148 K HA 0.108 4.427 4.320 -0.002 0.000 0.204 148 K C -0.346 176.282 176.600 0.046 0.000 1.026 148 K CA -0.024 56.286 56.287 0.039 0.000 1.108 148 K CB 1.318 33.818 32.500 0.001 0.000 0.855 148 K HN -0.093 nan 8.250 nan 0.000 0.517 149 T N 1.798 116.383 114.554 0.052 0.000 2.882 149 T HA 0.349 4.698 4.350 -0.002 0.000 0.287 149 T C -0.142 174.732 174.700 0.290 0.000 0.992 149 T CA -0.642 61.496 62.100 0.062 0.000 1.076 149 T CB 1.456 70.187 68.868 -0.228 0.000 0.961 149 T HN 0.014 nan 8.240 nan 0.000 0.490 150 V N 0.440 120.480 119.914 0.210 0.000 3.102 150 V HA 0.883 5.002 4.120 -0.002 0.000 0.312 150 V C -0.748 175.451 176.094 0.174 0.000 1.135 150 V CA -1.006 61.424 62.300 0.217 0.000 1.022 150 V CB 1.940 33.852 31.823 0.147 0.000 1.056 150 V HN 0.568 nan 8.190 nan 0.000 0.436 151 V N 2.985 122.987 119.914 0.146 0.000 2.448 151 V HA 0.514 4.633 4.120 -0.002 0.000 0.295 151 V C -0.129 175.982 176.094 0.029 0.000 1.025 151 V CA -0.397 61.958 62.300 0.092 0.000 0.859 151 V CB 1.525 33.415 31.823 0.112 0.000 0.988 151 V HN 0.776 nan 8.190 nan 0.000 0.431 152 I N 4.965 125.503 120.570 -0.052 0.000 2.325 152 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 152 I C 0.087 176.132 176.117 -0.120 0.000 1.019 152 I CA 0.072 61.268 61.300 -0.174 0.000 1.302 152 I CB 0.758 38.508 38.000 -0.416 0.000 1.401 152 I HN 0.559 nan 8.210 nan 0.000 0.485 153 N N 4.615 123.282 118.700 -0.054 0.000 2.519 153 N HA 0.148 4.887 4.740 -0.002 0.000 0.286 153 N C 0.441 175.945 175.510 -0.011 0.000 1.079 153 N CA -0.270 52.764 53.050 -0.027 0.000 0.878 153 N CB 1.739 40.224 38.487 -0.003 0.000 1.375 153 N HN 0.672 nan 8.380 nan 0.000 0.514 154 T N 0.185 114.730 114.554 -0.015 0.000 3.067 154 T HA 0.197 4.546 4.350 -0.002 0.000 0.257 154 T C 1.030 175.672 174.700 -0.096 0.000 1.105 154 T CA 0.325 62.401 62.100 -0.039 0.000 1.104 154 T CB 0.553 69.445 68.868 0.040 0.000 0.925 154 T HN 0.672 nan 8.240 nan 0.000 0.498 155 R N 1.644 122.114 120.500 -0.050 0.000 3.895 155 R HA -0.169 4.170 4.340 -0.002 0.000 0.431 155 R C -0.053 176.227 176.300 -0.034 0.000 0.241 155 R CA 1.725 57.799 56.100 -0.042 0.000 1.369 155 R CB -1.467 28.799 30.300 -0.057 0.000 1.017 155 R HN 0.645 nan 8.270 nan 0.000 0.556 156 D N 1.759 122.140 120.400 -0.032 0.000 2.491 156 D HA 0.164 4.803 4.640 -0.002 0.000 0.228 156 D C -0.510 175.780 176.300 -0.017 0.000 1.183 156 D CA 0.199 54.190 54.000 -0.015 0.000 0.827 156 D CB 0.183 40.981 40.800 -0.003 0.000 0.989 156 D HN 0.213 nan 8.370 nan 0.000 0.494 157 K N 1.215 121.579 120.400 -0.060 0.000 2.259 157 K HA 0.340 4.659 4.320 -0.002 0.000 0.252 157 K C -2.471 174.101 176.600 -0.046 0.000 0.936 157 K CA -2.034 54.221 56.287 -0.053 0.000 0.810 157 K CB 2.476 34.888 32.500 -0.146 0.000 1.143 157 K HN -0.173 nan 8.250 nan 0.000 0.427 158 P HA -0.020 nan 4.420 nan 0.000 0.225 158 P C -1.589 175.836 177.300 0.209 0.000 1.768 158 P CA 0.292 63.456 63.100 0.107 0.000 0.943 158 P CB -0.583 31.170 31.700 0.088 0.000 1.936 159 Y N -0.490 119.851 120.300 0.069 0.000 2.765 159 Y HA 0.635 5.183 4.550 -0.002 0.000 0.350 159 Y C -2.134 173.841 175.900 0.126 0.000 1.196 159 Y CA -2.124 55.975 58.100 -0.002 0.000 1.119 159 Y CB 0.301 38.719 38.460 -0.070 0.000 1.368 159 Y HN -0.045 nan 8.280 nan 0.000 0.463 160 F N 0.104 120.162 119.950 0.179 0.000 2.668 160 F HA 0.763 5.289 4.527 -0.002 0.000 0.309 160 F C -1.659 174.258 175.800 0.194 0.000 1.117 160 F CA -1.062 56.983 58.000 0.076 0.000 0.951 160 F CB 2.249 41.278 39.000 0.048 0.000 1.323 160 F HN 0.803 nan 8.300 nan 0.000 0.451 161 Q N 2.350 122.408 119.800 0.429 0.000 2.323 161 Q HA 0.762 5.101 4.340 -0.002 0.000 0.271 161 Q C -2.336 173.876 176.000 0.355 0.000 1.048 161 Q CA -0.932 55.059 55.803 0.312 0.000 0.792 161 Q CB 2.895 31.762 28.738 0.214 0.000 1.280 161 Q HN 0.968 nan 8.270 nan 0.000 0.441 162 V N 4.468 124.612 119.914 0.384 0.000 2.971 162 V HA 0.466 4.585 4.120 -0.002 0.000 0.309 162 V C -1.383 174.885 176.094 0.290 0.000 1.130 162 V CA -0.930 61.559 62.300 0.315 0.000 0.964 162 V CB 2.132 34.150 31.823 0.324 0.000 1.029 162 V HN 0.872 nan 8.190 nan 0.000 0.427 163 L N 6.593 127.945 121.223 0.216 0.000 2.455 163 L HA 0.406 4.745 4.340 -0.002 0.000 0.272 163 L C 0.616 177.611 176.870 0.208 0.000 1.174 163 L CA 1.190 56.151 54.840 0.202 0.000 0.869 163 L CB 1.467 43.618 42.059 0.153 0.000 1.130 163 L HN 0.702 nan 8.230 nan 0.000 0.474 164 V N 2.137 122.188 119.914 0.229 0.000 3.330 164 V HA 0.863 4.982 4.120 -0.002 0.000 0.309 164 V C 0.547 176.744 176.094 0.171 0.000 1.481 164 V CA 0.303 62.711 62.300 0.180 0.000 1.068 164 V CB -0.651 31.265 31.823 0.154 0.000 0.935 164 V HN 1.229 nan 8.190 nan 0.000 0.453 165 G N 1.441 110.373 108.800 0.219 0.000 2.340 165 G HA2 0.274 4.232 3.960 -0.002 0.000 0.282 165 G HA3 0.274 4.232 3.960 -0.002 0.000 0.282 165 G C -1.541 173.542 174.900 0.305 0.000 1.312 165 G CA -0.153 45.083 45.100 0.226 0.000 0.942 165 G HN 1.055 nan 8.290 nan 0.000 0.495 166 N N -1.369 117.517 118.700 0.310 0.000 2.774 166 N HA 0.434 5.173 4.740 -0.002 0.000 0.264 166 N C 0.753 176.438 175.510 0.293 0.000 1.415 166 N CA -0.044 53.147 53.050 0.235 0.000 0.815 166 N CB 0.947 39.502 38.487 0.112 0.000 1.514 166 N HN 0.857 nan 8.380 nan 0.000 0.523 167 E N -0.813 119.427 120.200 0.066 0.000 2.463 167 E HA -0.105 4.244 4.350 -0.002 0.000 0.201 167 E C 0.322 176.995 176.600 0.121 0.000 1.045 167 E CA 0.655 57.123 56.400 0.114 0.000 0.872 167 E CB -0.131 29.505 29.700 -0.108 0.000 0.797 167 E HN 0.353 nan 8.360 nan 0.000 0.538 168 K N 0.243 120.699 120.400 0.093 0.000 2.418 168 K HA 0.158 4.477 4.320 -0.002 0.000 0.195 168 K C 0.839 177.481 176.600 0.069 0.000 1.035 168 K CA 0.442 56.767 56.287 0.064 0.000 1.003 168 K CB 0.021 32.551 32.500 0.048 0.000 0.793 168 K HN 0.299 nan 8.250 nan 0.000 0.494 169 M N 0.612 120.273 119.600 0.101 0.000 2.368 169 M HA 0.073 4.552 4.480 -0.002 0.000 0.311 169 M C 0.721 177.038 176.300 0.029 0.000 1.168 169 M CA -0.416 54.917 55.300 0.055 0.000 1.044 169 M CB 1.139 33.775 32.600 0.060 0.000 1.506 169 M HN -0.060 nan 8.290 nan 0.000 0.475 170 T N -3.142 111.386 114.554 -0.043 0.000 2.882 170 T HA 0.180 4.529 4.350 -0.002 0.000 0.287 170 T C 0.348 174.975 174.700 -0.122 0.000 1.014 170 T CA -0.790 61.271 62.100 -0.066 0.000 1.049 170 T CB 0.712 69.526 68.868 -0.089 0.000 1.001 170 T HN 0.563 nan 8.240 nan 0.000 0.525 171 D N 0.249 120.579 120.400 -0.116 0.000 2.178 171 D HA -0.075 4.564 4.640 -0.002 0.000 0.201 171 D C 2.056 178.253 176.300 -0.172 0.000 0.980 171 D CA 0.941 54.836 54.000 -0.175 0.000 0.842 171 D CB -0.009 40.723 40.800 -0.112 0.000 0.948 171 D HN 0.606 nan 8.370 nan 0.000 0.472 172 E N 0.586 120.702 120.200 -0.140 0.000 2.077 172 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 172 E C 2.099 178.590 176.600 -0.181 0.000 0.989 172 E CA 0.832 57.151 56.400 -0.135 0.000 0.800 172 E CB -0.212 29.416 29.700 -0.121 0.000 0.746 172 E HN 0.531 nan 8.360 nan 0.000 0.452 173 Q N -0.077 119.563 119.800 -0.266 0.000 2.079 173 Q HA -0.080 4.259 4.340 -0.002 0.000 0.200 173 Q C 2.250 178.170 176.000 -0.133 0.000 0.974 173 Q CA 0.728 56.306 55.803 -0.376 0.000 0.840 173 Q CB 0.006 28.471 28.738 -0.455 0.000 0.898 173 Q HN 0.230 nan 8.270 nan 0.000 0.430 174 I N 0.332 120.792 120.570 -0.184 0.000 2.226 174 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 174 I C 2.303 178.317 176.117 -0.173 0.000 1.100 174 I CA 1.150 62.320 61.300 -0.216 0.000 1.374 174 I CB -1.047 36.644 38.000 -0.514 0.000 1.057 174 I HN 0.058 nan 8.210 nan 0.000 0.413 175 V N 0.985 120.800 119.914 -0.165 0.000 2.427 175 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 175 V C 2.193 178.233 176.094 -0.089 0.000 1.051 175 V CA 1.728 63.949 62.300 -0.132 0.000 1.048 175 V CB -0.637 31.123 31.823 -0.106 0.000 0.666 175 V HN 0.294 nan 8.190 nan 0.000 0.456 176 D N 0.282 120.664 120.400 -0.030 0.000 2.123 176 D HA -0.142 4.497 4.640 -0.002 0.000 0.196 176 D C 2.080 178.390 176.300 0.017 0.000 0.992 176 D CA 1.192 55.215 54.000 0.039 0.000 0.833 176 D CB -0.364 40.558 40.800 0.203 0.000 0.954 176 D HN 0.352 nan 8.370 nan 0.000 0.455 177 N N 0.382 119.101 118.700 0.031 0.000 2.084 177 N HA -0.068 4.670 4.740 -0.002 0.000 0.190 177 N C 2.036 177.494 175.510 -0.086 0.000 1.030 177 N CA 0.441 53.490 53.050 -0.000 0.000 0.849 177 N CB -0.335 38.172 38.487 0.034 0.000 1.012 177 N HN 0.264 nan 8.380 nan 0.000 0.423 178 I N 1.388 121.851 120.570 -0.179 0.000 2.264 178 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 178 I C 1.874 177.792 176.117 -0.331 0.000 1.111 178 I CA 1.158 62.210 61.300 -0.413 0.000 1.382 178 I CB -0.234 37.424 38.000 -0.570 0.000 1.060 178 I HN 0.217 nan 8.210 nan 0.000 0.418 179 E N 0.893 120.983 120.200 -0.183 0.000 2.110 179 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 179 E C 2.355 178.913 176.600 -0.070 0.000 0.988 179 E CA 1.206 57.542 56.400 -0.107 0.000 0.804 179 E CB -0.159 29.504 29.700 -0.061 0.000 0.745 179 E HN 0.532 nan 8.360 nan 0.000 0.458 180 A N 0.986 123.766 122.820 -0.066 0.000 1.933 180 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 180 A C 2.491 180.053 177.584 -0.036 0.000 1.175 180 A CA 1.013 53.023 52.037 -0.045 0.000 0.628 180 A CB -0.551 18.423 19.000 -0.043 0.000 0.814 180 A HN 0.105 nan 8.150 nan 0.000 0.444 181 V N 0.121 120.008 119.914 -0.045 0.000 2.295 181 V HA -0.240 3.879 4.120 -0.002 0.000 0.246 181 V C 2.542 178.671 176.094 0.058 0.000 1.049 181 V CA 1.905 64.208 62.300 0.005 0.000 1.024 181 V CB -0.698 31.159 31.823 0.056 0.000 0.648 181 V HN 0.574 nan 8.190 nan 0.000 0.447 182 L N 0.297 121.545 121.223 0.042 0.000 2.131 182 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 182 L C 2.382 179.305 176.870 0.089 0.000 1.092 182 L CA 1.794 56.710 54.840 0.127 0.000 0.759 182 L CB -0.745 41.361 42.059 0.078 0.000 0.903 182 L HN 0.440 nan 8.230 nan 0.000 0.435 183 N N -0.138 118.581 118.700 0.032 0.000 2.272 183 N HA -0.157 4.582 4.740 -0.002 0.000 0.185 183 N C 1.638 177.152 175.510 0.006 0.000 1.014 183 N CA 0.963 54.024 53.050 0.018 0.000 0.870 183 N CB 0.024 38.508 38.487 -0.004 0.000 0.975 183 N HN 0.041 nan 8.380 nan 0.000 0.433 184 V N -0.522 119.387 119.914 -0.009 0.000 2.307 184 V HA -0.176 3.943 4.120 -0.002 0.000 0.245 184 V C 2.228 178.285 176.094 -0.062 0.000 1.045 184 V CA 1.399 63.666 62.300 -0.055 0.000 1.024 184 V CB -0.476 31.289 31.823 -0.097 0.000 0.651 184 V HN 0.186 nan 8.190 nan 0.000 0.449 185 V N 0.341 120.268 119.914 0.021 0.000 2.407 185 V HA -0.236 3.882 4.120 -0.002 0.000 0.248 185 V C 2.700 178.854 176.094 0.099 0.000 1.055 185 V CA 1.845 64.195 62.300 0.084 0.000 1.049 185 V CB -1.160 30.857 31.823 0.323 0.000 0.662 185 V HN 0.553 nan 8.190 nan 0.000 0.455 186 A N -0.084 122.800 122.820 0.106 0.000 1.908 186 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 186 A C 2.280 179.902 177.584 0.063 0.000 1.181 186 A CA 2.003 54.105 52.037 0.108 0.000 0.627 186 A CB -0.376 18.672 19.000 0.081 0.000 0.818 186 A HN 0.559 nan 8.150 nan 0.000 0.445 187 K N -0.818 119.585 120.400 0.004 0.000 2.365 187 K HA 0.004 4.323 4.320 -0.002 0.000 0.197 187 K C 2.023 178.578 176.600 -0.074 0.000 1.042 187 K CA 0.939 57.212 56.287 -0.022 0.000 0.987 187 K CB 0.050 32.531 32.500 -0.033 0.000 0.779 187 K HN 0.508 nan 8.250 nan 0.000 0.484 188 K N 0.364 120.653 120.400 -0.185 0.000 2.076 188 K HA -0.034 4.285 4.320 -0.002 0.000 0.204 188 K C -0.135 176.274 176.600 -0.320 0.000 1.051 188 K CA 0.892 56.962 56.287 -0.362 0.000 0.949 188 K CB 0.212 32.294 32.500 -0.697 0.000 0.726 188 K HN -0.087 nan 8.250 nan 0.000 0.443 189 Y N 1.056 121.409 120.300 0.088 0.000 2.387 189 Y HA 0.148 4.697 4.550 -0.002 0.000 0.330 189 Y C 1.267 177.255 175.900 0.146 0.000 1.133 189 Y CA -1.033 57.138 58.100 0.118 0.000 1.152 189 Y CB 1.352 39.919 38.460 0.178 0.000 1.215 189 Y HN 0.083 nan 8.280 nan 0.000 0.466 190 E N 1.419 121.805 120.200 0.310 0.000 2.085 190 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 190 E C 0.820 177.536 176.600 0.194 0.000 0.994 190 E CA 1.745 58.264 56.400 0.198 0.000 0.801 190 E CB 0.112 29.906 29.700 0.156 0.000 0.743 190 E HN 0.663 nan 8.360 nan 0.000 0.453 191 K N -0.357 120.206 120.400 0.272 0.000 2.404 191 K HA 0.121 4.440 4.320 -0.002 0.000 0.194 191 K C 0.989 177.737 176.600 0.246 0.000 1.023 191 K CA 0.197 56.581 56.287 0.162 0.000 1.094 191 K CB 0.650 33.154 32.500 0.007 0.000 0.841 191 K HN 0.313 nan 8.250 nan 0.000 0.523 192 G N 2.143 111.159 108.800 0.360 0.000 2.651 192 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.315 192 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.315 192 G C 0.709 175.824 174.900 0.359 0.000 1.258 192 G CA 0.365 45.669 45.100 0.339 0.000 1.002 192 G HN 0.241 nan 8.290 nan 0.000 0.551 193 L N 0.804 122.173 121.223 0.243 0.000 2.633 193 L HA 0.030 4.369 4.340 -0.002 0.000 0.235 193 L C 2.398 179.353 176.870 0.141 0.000 1.163 193 L CA 1.298 56.260 54.840 0.203 0.000 0.859 193 L CB -0.512 41.637 42.059 0.151 0.000 0.973 193 L HN 0.589 nan 8.230 nan 0.000 0.451 194 Y N 0.149 120.453 120.300 0.007 0.000 2.333 194 Y HA -0.233 4.316 4.550 -0.001 0.000 0.290 194 Y C 2.497 178.302 175.900 -0.160 0.000 1.144 194 Y CA 1.452 59.483 58.100 -0.115 0.000 1.228 194 Y CB -0.253 38.069 38.460 -0.229 0.000 0.985 194 Y HN 0.241 nan 8.280 nan 0.000 0.542 195 H N 0.201 119.214 119.070 -0.096 0.000 2.556 195 H HA 0.092 4.647 4.556 -0.002 0.000 0.268 195 H C 0.263 175.508 175.328 -0.138 0.000 0.996 195 H CA 0.372 56.299 56.048 -0.201 0.000 1.157 195 H CB -0.012 29.674 29.762 -0.125 0.000 1.355 195 H HN 0.161 nan 8.280 nan 0.000 0.597 196 I N 2.255 122.831 120.570 0.010 0.000 2.436 196 I HA -0.061 4.108 4.170 -0.002 0.000 0.289 196 I C 1.577 177.643 176.117 -0.084 0.000 1.083 196 I CA 0.331 61.638 61.300 0.012 0.000 1.372 196 I CB 1.280 39.316 38.000 0.059 0.000 1.408 196 I HN 0.129 nan 8.210 nan 0.000 0.516 197 K N 4.807 125.158 120.400 -0.081 0.000 1.995 197 K HA 0.000 4.319 4.320 -0.002 0.000 0.207 197 K C -0.014 176.524 176.600 -0.102 0.000 1.041 197 K CA 0.952 57.181 56.287 -0.097 0.000 0.942 197 K CB 0.474 32.937 32.500 -0.061 0.000 0.731 197 K HN 0.577 nan 8.250 nan 0.000 0.439 198 D N -1.042 119.293 120.400 -0.107 0.000 2.732 198 D HA 0.408 5.047 4.640 -0.002 0.000 0.229 198 D C -1.642 174.478 176.300 -0.300 0.000 1.152 198 D CA -0.381 53.487 54.000 -0.220 0.000 0.854 198 D CB 2.184 42.877 40.800 -0.178 0.000 1.590 198 D HN 0.298 nan 8.370 nan 0.000 0.468 199 A N 1.516 124.039 122.820 -0.494 0.000 2.401 199 A HA 0.780 5.099 4.320 -0.002 0.000 0.310 199 A C -1.721 175.483 177.584 -0.632 0.000 1.075 199 A CA -0.531 51.240 52.037 -0.444 0.000 0.746 199 A CB 1.167 20.075 19.000 -0.153 0.000 1.277 199 A HN 0.468 nan 8.150 nan 0.000 0.425 200 Y N -0.385 119.737 120.300 -0.296 0.000 2.581 200 Y HA 0.639 5.189 4.550 -0.001 0.000 0.345 200 Y C -0.272 175.600 175.900 -0.048 0.000 1.036 200 Y CA -1.056 56.966 58.100 -0.130 0.000 1.042 200 Y CB 2.263 40.645 38.460 -0.130 0.000 1.289 200 Y HN 0.449 nan 8.280 nan 0.000 0.471 201 V N 2.028 122.091 119.914 0.249 0.000 2.709 201 V HA 0.671 4.790 4.120 -0.002 0.000 0.308 201 V C -0.948 175.299 176.094 0.255 0.000 1.062 201 V CA -1.143 61.334 62.300 0.296 0.000 0.901 201 V CB 1.992 33.995 31.823 0.300 0.000 1.003 201 V HN 0.796 nan 8.190 nan 0.000 0.425 202 K N 4.055 124.610 120.400 0.258 0.000 2.556 202 K HA 0.757 5.076 4.320 -0.002 0.000 0.274 202 K C -1.914 174.738 176.600 0.088 0.000 0.966 202 K CA -0.947 55.432 56.287 0.154 0.000 0.865 202 K CB 2.257 34.805 32.500 0.080 0.000 1.444 202 K HN 0.444 nan 8.250 nan 0.000 0.433 203 L N 1.682 122.873 121.223 -0.053 0.000 2.360 203 L HA 0.246 4.585 4.340 -0.002 0.000 0.271 203 L C 1.254 178.076 176.870 -0.081 0.000 1.057 203 L CA -0.586 54.122 54.840 -0.219 0.000 0.803 203 L CB 1.683 43.538 42.059 -0.339 0.000 1.207 203 L HN 0.937 nan 8.230 nan 0.000 0.445 204 T N 1.050 115.574 114.554 -0.051 0.000 2.602 204 T HA -0.285 4.064 4.350 -0.002 0.000 0.264 204 T C 1.165 175.906 174.700 0.067 0.000 1.085 204 T CA 1.893 64.030 62.100 0.062 0.000 1.164 204 T CB -0.162 68.828 68.868 0.204 0.000 0.860 204 T HN 0.482 nan 8.240 nan 0.000 0.442 205 M N 0.935 120.563 119.600 0.047 0.000 2.685 205 M HA 0.305 4.784 4.480 -0.002 0.000 0.355 205 M C 0.763 177.059 176.300 -0.006 0.000 1.197 205 M CA -0.168 55.160 55.300 0.047 0.000 0.947 205 M CB 0.796 33.456 32.600 0.100 0.000 1.346 205 M HN 0.223 nan 8.290 nan 0.000 0.516 206 G N 1.498 110.282 108.800 -0.027 0.000 2.509 206 G HA2 0.642 4.601 3.960 -0.002 0.000 0.328 206 G HA3 0.642 4.601 3.960 -0.002 0.000 0.328 206 G C -2.860 172.035 174.900 -0.008 0.000 1.194 206 G CA -1.016 44.067 45.100 -0.028 0.000 0.967 206 G HN 0.028 nan 8.290 nan 0.000 0.488 207 P HA 0.354 nan 4.420 nan 0.000 0.275 207 P C -0.295 177.021 177.300 0.027 0.000 1.228 207 P CA -0.053 63.050 63.100 0.006 0.000 0.786 207 P CB 1.383 33.088 31.700 0.009 0.000 0.927 208 A N 3.088 125.915 122.820 0.011 0.000 2.450 208 A HA 0.357 4.676 4.320 -0.002 0.000 0.255 208 A C 0.038 177.704 177.584 0.136 0.000 1.096 208 A CA -0.262 51.804 52.037 0.048 0.000 0.778 208 A CB -0.164 18.782 19.000 -0.089 0.000 1.031 208 A HN 0.386 nan 8.150 nan 0.000 0.494 209 V N 4.137 124.164 119.914 0.189 0.000 2.384 209 V HA 0.247 4.366 4.120 -0.002 0.000 0.287 209 V C 0.468 176.665 176.094 0.172 0.000 1.020 209 V CA -0.723 61.678 62.300 0.168 0.000 0.850 209 V CB 1.393 33.286 31.823 0.117 0.000 0.987 209 V HN 0.967 nan 8.190 nan 0.000 0.436 210 K N 4.034 124.494 120.400 0.099 0.000 2.368 210 K HA 0.376 4.695 4.320 -0.002 0.000 0.282 210 K C -0.508 175.995 176.600 -0.161 0.000 1.035 210 K CA -0.350 55.798 56.287 -0.233 0.000 0.973 210 K CB 1.051 33.396 32.500 -0.258 0.000 0.957 210 K HN 0.485 nan 8.250 nan 0.000 0.474 211 V N 6.196 125.983 119.914 -0.211 0.000 2.686 211 V HA 0.073 4.192 4.120 -0.002 0.000 0.295 211 V C 0.508 176.546 176.094 -0.093 0.000 1.055 211 V CA -0.129 62.119 62.300 -0.086 0.000 1.050 211 V CB 0.956 32.766 31.823 -0.023 0.000 0.984 211 V HN 1.020 nan 8.190 nan 0.000 0.482 212 K N 0.000 120.373 120.400 -0.046 0.000 2.780 212 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 212 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 212 K CB 0.000 32.479 32.500 -0.034 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543